4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid

C17H19N3O4S2 — CID 18898879

IUPAC4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1nccs1
InChIInChI=1S/C17H19N3O4S2/c1-2-13(16(24)20-17-18-8-9-25-17)26-12-5-3-4-11(10-12)19-14(21)6-7-15(22)23/h3-5,8-10,13H,2,6-7H2,1H3,(H,19,21)(H,22,23)(H,18,20,24)
InChIKeyZNZAKIPGCWLPJO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.46
Rot. Bonds9

About 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid

4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid (PubChem CID 18898879) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
PubChem CID18898879
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1nccs1
InChIInChI=1S/C17H19N3O4S2/c1-2-13(16(24)20-17-18-8-9-25-17)26-12-5-3-4-11(10-12)19-14(21)6-7-15(22)23/h3-5,8-10,13H,2,6-7H2,1H3,(H,19,21)(H,22,23)(H,18,20,24)
InChIKeyZNZAKIPGCWLPJO-UHFFFAOYSA-N
XLogP3.46
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898663
4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898889
N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912469
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299283
2,4-dichloro-N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18912595
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321503
4-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897163
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299355
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 19298709

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid (CID 18898879) is 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid is CCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1nccs1.
What is the InChIKey of 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid?
The InChIKey is ZNZAKIPGCWLPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-2-13(16(24)20-17-18-8-9-25-17)26-12-5-3-4-11(10-12)19-14(21)6-7-15(22)23/h3-5,8-10,13H,2,6-7H2,1H3,(H,19,21)(H,22,23)(H,18,20,24).
What are the key properties of 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid?
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid is sourced from PubChem (CID 18898879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).